(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C17H22N4O2 — CID 58394787

IUPAC(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCOC1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H22N4O2/c1-10(22)17-20-14-9-19-16-13(7-8-18-16)15(14)21(17)11-3-5-12(23-2)6-4-11/h7-12,22H,3-6H2,1-2H3,(H,18,19)/t10-,11?,12?/m1/s1
InChIKeyXWRWZQJAOJYIJU-VOMCLLRMSA-N
MW314.39 g/mol
LogP3.10
Rot. Bonds3

About (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 58394787) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID58394787
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCOC1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H22N4O2/c1-10(22)17-20-14-9-19-16-13(7-8-18-16)15(14)21(17)11-3-5-12(23-2)6-4-11/h7-12,22H,3-6H2,1-2H3,(H,18,19)/t10-,11?,12?/m1/s1
InChIKeyXWRWZQJAOJYIJU-VOMCLLRMSA-N
XLogP3.10
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 58394787) is (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is COC1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is XWRWZQJAOJYIJU-VOMCLLRMSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10(22)17-20-14-9-19-16-13(7-8-18-16)15(14)21(17)11-3-5-12(23-2)6-4-11/h7-12,22H,3-6H2,1-2H3,(H,18,19)/t10-,11?,12?/m1/s1.
What are the key properties of (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 314.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(4-methoxycyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 58394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).